benzyl N-[1-[[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

C21H22BrN3O5 — CID 10390214

About benzyl N-[1-[[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

benzyl N-[1-[[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 10390214) has the molecular formula C21H22BrN3O5 and a molecular weight of 476.33 g/mol. Its IUPAC name is benzyl N-[1-[[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 10390214
• Molecular Formula: C21H22BrN3O5
• Molecular Weight: 476.33 g/mol
• Exact Mass: 475.07
• IUPAC Name: benzyl N-[1-[[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: O=C(NC(Cc1ccc(O)cc1)C(=O)NC[C@H]1CC(Br)=NO1)OCc1ccccc1
• InChI: InChI=1S/C21H22BrN3O5/c22-19-11-17(30-25-19)12-23-20(27)18(10-14-6-8-16(26)9-7-14)24-21(28)29-13-15-4-2-1-3-5-15/h1-9,17-18,26H,10-13H2,(H,23,27)(H,24,28)/t17-,18?/m1/s1
• InChIKey: MRULUIQNANUWTK-QNSVNVJESA-N
• XLogP: 2.84
• TPSA: 109.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.33
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[1-[[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 10390214) is benzyl N-[1-[[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[1-[[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[1-[[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is O=C(NC(Cc1ccc(O)cc1)C(=O)NC[C@H]1CC(Br)=NO1)OCc1ccccc1.

What is the InChIKey of benzyl N-[1-[[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The InChIKey is MRULUIQNANUWTK-QNSVNVJESA-N. The full InChI is InChI=1S/C21H22BrN3O5/c22-19-11-17(30-25-19)12-23-20(27)18(10-14-6-8-16(26)9-7-14)24-21(28)29-13-15-4-2-1-3-5-15/h1-9,17-18,26H,10-13H2,(H,23,27)(H,24,28)/t17-,18?/m1/s1.

What are the key properties of benzyl N-[1-[[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

benzyl N-[1-[[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 476.33 g/mol, XLogP of 2.84, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 10390214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).